(3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal

C8H9BrO3 — CID 102258943

IUPAC(3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal
SMILESC[C@H](CC=O)[C@@H]1C=C(Br)C(=O)O1
InChIInChI=1S/C8H9BrO3/c1-5(2-3-10)7-4-6(9)8(11)12-7/h3-5,7H,2H2,1H3/t5-,7+/m1/s1
InChIKeyAJSSSZVZHAUPEY-VDTYLAMSSA-N
MW233.06 g/mol
LogP1.42
Rot. Bonds3

About (3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal

(3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal (PubChem CID 102258943) has the molecular formula C8H9BrO3 and a molecular weight of 233.06 g/mol. Its IUPAC name is (3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal.

Molecular Properties

Compound Name(3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal
PubChem CID102258943
Molecular FormulaC8H9BrO3
Molecular Weight233.06 g/mol
Exact Mass231.97
IUPAC Name(3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal
SMILESC[C@H](CC=O)[C@@H]1C=C(Br)C(=O)O1
InChIInChI=1S/C8H9BrO3/c1-5(2-3-10)7-4-6(9)8(11)12-7/h3-5,7H,2H2,1H3/t5-,7+/m1/s1
InChIKeyAJSSSZVZHAUPEY-VDTYLAMSSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one
CID 100972540
4-phenyl-2-propan-2-yl-2H-furan-5-one
CID 10703288
2-propan-2-yl-4-trimethylsilyl-2H-furan-5-one
CID 102462327
(2R)-2-[(1R)-1-hydroxyethyl]-4-[(2R)-2-hydroxypropyl]-2H-furan-5-one
CID 38351285
(3R)-3-phenylbutanal
CID 10877278
3-cyclohex-3-en-1-ylbutanal
CID 87133688
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
3-(2-oxo-1,3-benzoxathiol-7-yl)butanal
CID 117318048
3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal
CID 130643882
3-(4-bromophenyl)-3-chloropropanal
CID 87667341
4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane
CID 176937334
3-trimethylsilylbutanal
CID 14617524

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal?
The IUPAC name of (3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal (CID 102258943) is (3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal.
What is the SMILES notation for (3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal?
The canonical SMILES for (3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal is C[C@H](CC=O)[C@@H]1C=C(Br)C(=O)O1.
What is the InChIKey of (3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal?
The InChIKey is AJSSSZVZHAUPEY-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H9BrO3/c1-5(2-3-10)7-4-6(9)8(11)12-7/h3-5,7H,2H2,1H3/t5-,7+/m1/s1.
What are the key properties of (3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal?
(3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal has a molecular weight of 233.06 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal is sourced from PubChem (CID 102258943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).